(R)-(1-(2-Amino-6-fluorobenzoyl)pyrrolidin-2-yl)boronic acid

ID: ALA4530359

PubChem CID: 155545817

Max Phase: Preclinical

Molecular Formula: C11H14BFN2O3

Molecular Weight: 252.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1cccc(F)c1C(=O)N1CCC[C@H]1B(O)O

Standard InChI:  InChI=1S/C11H14BFN2O3/c13-7-3-1-4-8(14)10(7)11(16)15-6-2-5-9(15)12(17)18/h1,3-4,9,17-18H,2,5-6,14H2/t9-/m0/s1

Standard InChI Key:  GMNSHHMCKVNCCR-VIFPVBQESA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   23.3236  -10.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3225  -11.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0377  -12.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7505  -11.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7476  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0359  -10.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4661  -12.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4673  -12.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1803  -11.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9311  -11.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4835  -11.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0678  -10.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2612  -10.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9230  -12.7963    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   24.0386  -12.8818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4568  -10.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2083  -13.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6297  -13.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 10 14  1  1
  3 15  1  0
  5 16  1  0
 14 17  1  0
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4530359

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 252.05

Molecular Weight (Monoisotopic): 252.1082

AlogP: ┄

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HBA: ┄

HBD: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

Aromatic Rings: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Plescia J, Dufresne C, Janmamode N, Wahba AS, Mittermaier AK, Moitessier N..  (2020)  Discovery of covalent prolyl oligopeptidase boronic ester inhibitors.,  185  [PMID:31732257] [10.1016/j.ejmech.2019.111783]

Source

Source(1):

• Scientific Literature